2-methyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 760318
• 分子式: C16H14N6OS
• 平均质量: 338.38696
• 单一同位素质量: 338.0949801
• SMILES: c1(nc(on1)CCNc1c2c(nc(n1)C)scc2)c1ncccc1
• Canonical SMILES: Cc1nc(NCCc2onc(n2)c2ccccn2)c2c(n1)scc2
• InChI: InChI=1S/C16H14N6OS/c1-10-19-14(11-6-9-24-16(11)20-10)18-8-5-13-21-15(22-23-13)12-4-2-3-7-17-12/h2-4,6-7,9H,5,8H2,1H3,(H,18,19,20)
• InChIKey: AGIKQVOZUMVGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.538815
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2309842
• LogD (pH = 7.4): 3.3659565
• Log P: 3.3679876
• 摩尔折射率: 103.284 cm^3
• 极化性: 34.673008 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.86
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5